flupyrsulfuron_CONF24_water

Title:	flupyrsulfuron_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426327
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H14F3N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupyrsulfuron_CONF24_water
S	-1.763963	1.397915	-0.127519
F	0.496758	-2.672455	-2.637305
F	1.315585	-2.539452	-0.654270
F	0.217250	-4.293340	-1.248271
O	-1.683416	2.044376	-1.420937
O	-2.720663	1.853319	0.857886
O	-4.904564	-0.470063	1.460986
O	-4.997435	0.516456	-0.551480
O	-0.678766	0.152302	2.272394
O	3.191980	2.928273	-1.798740
O	6.000416	0.762624	1.195501
N	-0.940803	-1.005878	-0.754140
N	-0.227936	1.470811	0.480336
N	1.481846	0.596425	1.789999
N	2.316469	1.770871	-0.032583
N	3.736308	0.675226	1.500452
C	-2.009692	-0.368075	-0.350077
C	-3.224158	-0.971058	-0.061971
C	-1.006032	-2.319565	-0.877435
C	-3.273894	-2.352553	-0.180592
C	-2.147856	-3.046167	-0.591597
C	-4.466646	-0.204101	0.253182
C	0.266397	-2.966516	-1.355113
C	0.135548	0.706106	1.563377
C	2.554726	1.040564	1.042769
C	3.376096	2.189979	-0.718513
C	4.783325	1.095654	0.802877
C	4.669802	1.879871	-0.339051
C	-6.120927	0.168336	1.875196
C	1.860469	3.244738	-2.201654
C	6.157949	-0.065560	2.345786
H	-4.186640	-2.889168	0.038045
H	-2.180829	-4.121593	-0.681046
H	1.723011	0.037539	2.598105
H	5.531349	2.220071	-0.894353
H	-6.957849	-0.144282	1.252812
H	-6.287859	-0.152208	2.898200
H	-6.023111	1.252494	1.845272
H	1.296998	2.348623	-2.463900
H	1.962099	3.865301	-3.087460
H	1.329710	3.809510	-1.434705
H	5.770272	0.413471	3.244079
H	5.675067	-1.033216	2.214520
H	7.228739	-0.213313	2.453895
H	0.534657	1.809490	-0.128102

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.796840
S1	N13	1.653536
S1	O5	1.448216
S1	O6	1.446959
F2	C23	1.335498
F3	C23	1.332051
F4	C23	1.332026
O7	C29	1.434804
O7	C22	1.311983
O8	C22	1.203503
O9	C24	1.213471
O10	C30	1.426678
O10	C26	1.321313
O11	C31	1.426135
O11	C27	1.321504
N12	C19	1.321072
N12	C17	1.308657
N13	C24	1.374726
N13	H45	1.032690
N14	C25	1.380827
N14	C24	1.369637
N14	H34	1.011706
N15	C26	1.330023
N15	C25	1.321551
N16	C27	1.326505
N16	C25	1.318742
C17	C18	1.386189
C18	C22	1.493761
C18	C20	1.387470
C19	C23	1.505257
C19	C21	1.383263
C20	C21	1.384914
C20	H32	1.081140
C21	H33	1.079643
C26	C28	1.383414
C27	C28	1.389922
C28	H35	1.079981
C29	H38	1.088973
C29	H36	1.088821
C29	H37	1.084966
C30	H39	1.090548
C30	H41	1.090359
C30	H40	1.086315
C31	H43	1.089387
C31	H42	1.089355
C31	H44	1.086329

Solvation input


CPCM Dielectric	-0.05571067Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2078.34592809	Eh
Nuclear Repulsion	3591.36695578	Eh
Electronic Energy	-5669.71288387	Eh
One Electron Energy	-10002.82554266	Eh
Two Electron Energy	4333.11265879	Eh
Potential Energy	-4149.55954751	Eh
Kinetic Energy	2071.21361943	Eh
Virial Ratio	2.00344354
Dispersion correction	-0.024442986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.14152	-1.97627	1.16525
y	15.17361	-17.45817	-2.28455
z	11.48829	-10.47427	1.01402
μ [Debye]			7.00967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2078.34592809	Eh
Final Single Point Energy	-2078.37037107
CPCM Dielectric	-0.05571067	Eh
Nuclear Repulsion	3591.36695578	Eh
Dispersion correction	-0.024442986	Eh

Report data

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